USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.65! C(o=-2.6!,f=-3.6!) USER MOD Single : A 25 GLN : amide:sc= -3.76 K(o=-3.8,f=-9.2!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 27 ASN : amide:sc= -0.0527 K(o=-0.053,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.503 -3.382 8.058 1.00 0.00 N ATOM 33 CA ASP A 3 4.644 -2.811 7.291 1.00 0.00 C ATOM 34 C ASP A 3 5.493 -3.956 6.739 1.00 0.00 C ATOM 35 O ASP A 3 6.082 -3.855 5.682 1.00 0.00 O ATOM 36 CB ASP A 3 5.496 -1.935 8.212 1.00 0.00 C ATOM 37 CG ASP A 3 6.110 -2.801 9.314 1.00 0.00 C ATOM 38 OD1 ASP A 3 6.853 -3.709 8.982 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.825 -2.542 10.472 1.00 0.00 O ATOM 0 HA ASP A 3 4.268 -2.202 6.469 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.283 -1.444 7.639 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.884 -1.148 8.652 1.00 0.00 H new ATOM 44 N GLU A 4 5.553 -5.052 7.447 1.00 0.00 N ATOM 45 CA GLU A 4 6.353 -6.210 6.960 1.00 0.00 C ATOM 46 C GLU A 4 5.661 -6.811 5.736 1.00 0.00 C ATOM 47 O GLU A 4 6.250 -6.952 4.683 1.00 0.00 O ATOM 48 CB GLU A 4 6.446 -7.268 8.061 1.00 0.00 C ATOM 49 CG GLU A 4 7.512 -8.300 7.690 1.00 0.00 C ATOM 50 CD GLU A 4 7.533 -9.413 8.739 1.00 0.00 C ATOM 51 OE1 GLU A 4 6.728 -9.352 9.654 1.00 0.00 O ATOM 52 OE2 GLU A 4 8.354 -10.305 8.611 1.00 0.00 O ATOM 0 H GLU A 4 5.083 -5.194 8.341 1.00 0.00 H new ATOM 0 HA GLU A 4 7.357 -5.878 6.694 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.696 -6.797 9.012 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.481 -7.758 8.192 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.302 -8.718 6.706 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.490 -7.823 7.631 1.00 0.00 H new ATOM 59 N ASP A 5 4.411 -7.158 5.867 1.00 0.00 N ATOM 60 CA ASP A 5 3.677 -7.753 4.716 1.00 0.00 C ATOM 61 C ASP A 5 3.398 -6.663 3.680 1.00 0.00 C ATOM 62 O ASP A 5 3.568 -6.860 2.493 1.00 0.00 O ATOM 63 CB ASP A 5 2.353 -8.343 5.205 1.00 0.00 C ATOM 64 CG ASP A 5 2.624 -9.359 6.316 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.741 -9.842 6.391 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.709 -9.634 7.076 1.00 0.00 O ATOM 0 H ASP A 5 3.865 -7.055 6.723 1.00 0.00 H new ATOM 0 HA ASP A 5 4.279 -8.542 4.265 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.704 -7.549 5.575 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.830 -8.824 4.378 1.00 0.00 H new ATOM 71 N PHE A 6 2.968 -5.514 4.121 1.00 0.00 N ATOM 72 CA PHE A 6 2.681 -4.404 3.169 1.00 0.00 C ATOM 73 C PHE A 6 3.892 -4.173 2.262 1.00 0.00 C ATOM 74 O PHE A 6 3.807 -4.288 1.055 1.00 0.00 O ATOM 75 CB PHE A 6 2.390 -3.126 3.958 1.00 0.00 C ATOM 76 CG PHE A 6 2.124 -1.990 2.999 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.188 -1.228 2.503 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.812 -1.698 2.608 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.941 -0.175 1.614 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.564 -0.645 1.719 1.00 0.00 C ATOM 81 CZ PHE A 6 1.629 0.117 1.223 1.00 0.00 C ATOM 0 H PHE A 6 2.802 -5.295 5.103 1.00 0.00 H new ATOM 0 HA PHE A 6 1.818 -4.667 2.558 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.528 -3.276 4.608 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.236 -2.883 4.601 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.200 -1.452 2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.009 -2.285 2.992 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.762 0.412 1.230 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.448 -0.421 1.416 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.438 0.930 0.539 1.00 0.00 H new ATOM 91 N ARG A 7 5.016 -3.838 2.833 1.00 0.00 N ATOM 92 CA ARG A 7 6.227 -3.575 2.006 1.00 0.00 C ATOM 93 C ARG A 7 6.442 -4.721 1.012 1.00 0.00 C ATOM 94 O ARG A 7 6.904 -4.517 -0.093 1.00 0.00 O ATOM 95 CB ARG A 7 7.449 -3.457 2.923 1.00 0.00 C ATOM 96 CG ARG A 7 8.674 -3.062 2.096 1.00 0.00 C ATOM 97 CD ARG A 7 9.893 -2.955 3.011 1.00 0.00 C ATOM 98 NE ARG A 7 9.656 -1.893 4.029 1.00 0.00 N ATOM 99 CZ ARG A 7 10.417 -1.817 5.086 1.00 0.00 C ATOM 100 NH1 ARG A 7 11.393 -2.667 5.251 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.203 -0.889 5.977 1.00 0.00 N ATOM 0 H ARG A 7 5.148 -3.735 3.839 1.00 0.00 H new ATOM 0 HA ARG A 7 6.090 -2.646 1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.265 -2.712 3.697 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.630 -4.405 3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.855 -3.803 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.497 -2.110 1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.078 -3.910 3.502 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.782 -2.721 2.425 1.00 0.00 H new ATOM 0 HE ARG A 7 8.897 -1.224 3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.562 -3.392 4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.987 -2.607 6.078 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.441 -0.223 5.847 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.797 -0.829 6.804 1.00 0.00 H new ATOM 115 N ALA A 8 6.120 -5.924 1.398 1.00 0.00 N ATOM 116 CA ALA A 8 6.300 -7.081 0.475 1.00 0.00 C ATOM 117 C ALA A 8 5.272 -7.021 -0.660 1.00 0.00 C ATOM 118 O ALA A 8 5.515 -7.495 -1.752 1.00 0.00 O ATOM 119 CB ALA A 8 6.104 -8.381 1.257 1.00 0.00 C ATOM 0 H ALA A 8 5.739 -6.157 2.315 1.00 0.00 H new ATOM 0 HA ALA A 8 7.303 -7.043 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.234 -9.231 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.838 -8.436 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.100 -8.403 1.680 1.00 0.00 H new ATOM 125 N VAL A 9 4.118 -6.468 -0.408 1.00 0.00 N ATOM 126 CA VAL A 9 3.071 -6.409 -1.470 1.00 0.00 C ATOM 127 C VAL A 9 3.418 -5.361 -2.535 1.00 0.00 C ATOM 128 O VAL A 9 3.341 -5.626 -3.717 1.00 0.00 O ATOM 129 CB VAL A 9 1.724 -6.053 -0.838 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.667 -5.922 -1.937 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.309 -7.159 0.136 1.00 0.00 C ATOM 0 H VAL A 9 3.853 -6.054 0.486 1.00 0.00 H new ATOM 0 HA VAL A 9 3.018 -7.386 -1.950 1.00 0.00 H new ATOM 0 HB VAL A 9 1.812 -5.109 -0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.294 -5.668 -1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.961 -5.137 -2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.580 -6.867 -2.472 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.349 -6.906 0.587 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.220 -8.103 -0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.062 -7.257 0.918 1.00 0.00 H new ATOM 161 N GLY A 11 6.366 -3.290 -2.321 1.00 0.00 N ATOM 162 CA GLY A 11 7.846 -3.193 -2.454 1.00 0.00 C ATOM 163 C GLY A 11 8.331 -1.856 -1.888 1.00 0.00 C ATOM 164 O GLY A 11 9.484 -1.499 -2.018 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.323 -4.017 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.133 -3.280 -3.502 1.00 0.00 H new ATOM 168 N MET A 12 7.460 -1.116 -1.259 1.00 0.00 N ATOM 169 CA MET A 12 7.877 0.192 -0.681 1.00 0.00 C ATOM 170 C MET A 12 7.132 0.429 0.634 1.00 0.00 C ATOM 171 O MET A 12 6.214 -0.290 0.976 1.00 0.00 O ATOM 172 CB MET A 12 7.549 1.317 -1.666 1.00 0.00 C ATOM 173 CG MET A 12 6.142 1.108 -2.228 1.00 0.00 C ATOM 174 SD MET A 12 6.199 -0.109 -3.566 1.00 0.00 S ATOM 175 CE MET A 12 5.089 0.751 -4.705 1.00 0.00 C ATOM 0 H MET A 12 6.479 -1.360 -1.121 1.00 0.00 H new ATOM 0 HA MET A 12 8.951 0.179 -0.493 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.612 2.283 -1.165 1.00 0.00 H new ATOM 0 HB3 MET A 12 8.278 1.329 -2.476 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.471 0.766 -1.440 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.743 2.052 -2.598 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.979 0.165 -5.617 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.114 0.879 -4.236 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.505 1.729 -4.950 1.00 0.00 H new ATOM 185 N THR A 13 7.523 1.429 1.376 1.00 0.00 N ATOM 186 CA THR A 13 6.842 1.708 2.673 1.00 0.00 C ATOM 187 C THR A 13 5.580 2.534 2.422 1.00 0.00 C ATOM 188 O THR A 13 5.441 3.178 1.402 1.00 0.00 O ATOM 189 CB THR A 13 7.787 2.494 3.584 1.00 0.00 C ATOM 190 OG1 THR A 13 8.391 3.543 2.841 1.00 0.00 O ATOM 191 CG2 THR A 13 8.870 1.561 4.131 1.00 0.00 C ATOM 0 H THR A 13 8.285 2.065 1.140 1.00 0.00 H new ATOM 0 HA THR A 13 6.571 0.766 3.150 1.00 0.00 H new ATOM 0 HB THR A 13 7.223 2.915 4.417 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.996 4.050 3.422 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.541 2.124 4.779 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.404 0.757 4.701 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.437 1.136 3.302 1.00 0.00 H new ATOM 199 N ARG A 14 4.659 2.524 3.349 1.00 0.00 N ATOM 200 CA ARG A 14 3.411 3.318 3.167 1.00 0.00 C ATOM 201 C ARG A 14 3.772 4.775 2.860 1.00 0.00 C ATOM 202 O ARG A 14 3.026 5.485 2.217 1.00 0.00 O ATOM 203 CB ARG A 14 2.573 3.260 4.446 1.00 0.00 C ATOM 204 CG ARG A 14 1.969 1.861 4.602 1.00 0.00 C ATOM 205 CD ARG A 14 0.620 1.804 3.875 1.00 0.00 C ATOM 206 NE ARG A 14 0.010 0.460 4.086 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.249 0.254 3.801 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.991 1.232 3.355 1.00 0.00 N ATOM 209 NH2 ARG A 14 -1.766 -0.934 3.957 1.00 0.00 N ATOM 0 H ARG A 14 4.718 2.001 4.223 1.00 0.00 H new ATOM 0 HA ARG A 14 2.837 2.902 2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.193 3.498 5.310 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.780 4.007 4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.647 1.112 4.192 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.836 1.626 5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.044 2.582 4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.758 1.992 2.810 1.00 0.00 H new ATOM 0 HE ARG A 14 0.578 -0.303 4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.588 2.161 3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.973 1.067 3.134 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.188 -1.701 4.301 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.748 -1.096 3.735 1.00 0.00 H new ATOM 223 N SER A 15 4.914 5.226 3.309 1.00 0.00 N ATOM 224 CA SER A 15 5.300 6.643 3.052 1.00 0.00 C ATOM 225 C SER A 15 5.263 6.902 1.547 1.00 0.00 C ATOM 226 O SER A 15 4.695 7.872 1.085 1.00 0.00 O ATOM 227 CB SER A 15 6.711 6.900 3.582 1.00 0.00 C ATOM 228 OG SER A 15 6.776 6.514 4.950 1.00 0.00 O ATOM 0 H SER A 15 5.591 4.678 3.839 1.00 0.00 H new ATOM 0 HA SER A 15 4.603 7.310 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.439 6.337 2.998 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.965 7.955 3.477 1.00 0.00 H new ATOM 0 HG SER A 15 7.680 6.676 5.293 1.00 0.00 H new ATOM 234 N ALA A 16 5.859 6.034 0.776 1.00 0.00 N ATOM 235 CA ALA A 16 5.863 6.229 -0.700 1.00 0.00 C ATOM 236 C ALA A 16 4.485 5.865 -1.254 1.00 0.00 C ATOM 237 O ALA A 16 3.891 6.610 -2.008 1.00 0.00 O ATOM 238 CB ALA A 16 6.923 5.324 -1.329 1.00 0.00 C ATOM 0 H ALA A 16 6.343 5.199 1.105 1.00 0.00 H new ATOM 0 HA ALA A 16 6.091 7.269 -0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.927 5.465 -2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.903 5.578 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.695 4.283 -1.100 1.00 0.00 H new ATOM 244 N PHE A 17 3.970 4.724 -0.882 1.00 0.00 N ATOM 245 CA PHE A 17 2.632 4.309 -1.389 1.00 0.00 C ATOM 246 C PHE A 17 1.605 5.386 -1.037 1.00 0.00 C ATOM 247 O PHE A 17 0.696 5.662 -1.794 1.00 0.00 O ATOM 248 CB PHE A 17 2.228 2.982 -0.740 1.00 0.00 C ATOM 249 CG PHE A 17 1.061 2.390 -1.494 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.249 1.873 -2.783 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.208 2.352 -0.904 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.168 1.323 -3.481 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.290 1.802 -1.604 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.102 1.287 -2.891 1.00 0.00 C ATOM 0 H PHE A 17 4.419 4.062 -0.249 1.00 0.00 H new ATOM 0 HA PHE A 17 2.673 4.182 -2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.070 2.289 -0.748 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.957 3.142 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.228 1.899 -3.238 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.353 2.747 0.091 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.313 0.926 -4.475 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.269 1.776 -1.150 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.936 0.862 -3.430 1.00 0.00 H new ATOM 264 N ALA A 18 1.745 6.001 0.105 1.00 0.00 N ATOM 265 CA ALA A 18 0.779 7.062 0.502 1.00 0.00 C ATOM 266 C ALA A 18 0.786 8.173 -0.550 1.00 0.00 C ATOM 267 O ALA A 18 -0.109 8.991 -0.612 1.00 0.00 O ATOM 268 CB ALA A 18 1.190 7.643 1.858 1.00 0.00 C ATOM 0 H ALA A 18 2.487 5.814 0.780 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.221 6.636 0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.484 8.420 2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.190 6.852 2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.190 8.071 1.783 1.00 0.00 H new ATOM 274 N ASN A 19 1.799 8.211 -1.373 1.00 0.00 N ATOM 275 CA ASN A 19 1.877 9.269 -2.421 1.00 0.00 C ATOM 276 C ASN A 19 0.665 9.178 -3.358 1.00 0.00 C ATOM 277 O ASN A 19 0.182 10.176 -3.857 1.00 0.00 O ATOM 278 CB ASN A 19 3.159 9.078 -3.234 1.00 0.00 C ATOM 279 CG ASN A 19 4.374 9.234 -2.317 1.00 0.00 C ATOM 280 OD1 ASN A 19 4.264 9.764 -1.230 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.535 8.794 -2.714 1.00 0.00 N ATOM 0 H ASN A 19 2.578 7.553 -1.365 1.00 0.00 H new ATOM 0 HA ASN A 19 1.882 10.247 -1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.164 8.092 -3.698 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.203 9.810 -4.041 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.352 8.895 -2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.627 8.349 -3.627 1.00 0.00 H new ATOM 288 N LEU A 20 0.179 7.992 -3.610 1.00 0.00 N ATOM 289 CA LEU A 20 -1.000 7.838 -4.519 1.00 0.00 C ATOM 290 C LEU A 20 -2.236 8.489 -3.888 1.00 0.00 C ATOM 291 O LEU A 20 -2.351 8.568 -2.682 1.00 0.00 O ATOM 292 CB LEU A 20 -1.278 6.348 -4.733 1.00 0.00 C ATOM 293 CG LEU A 20 -0.028 5.664 -5.289 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.294 4.164 -5.427 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.308 6.250 -6.662 1.00 0.00 C ATOM 0 H LEU A 20 0.546 7.121 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.783 8.321 -5.472 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.569 5.884 -3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.112 6.219 -5.423 1.00 0.00 H new ATOM 0 HG LEU A 20 0.810 5.827 -4.611 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.594 3.672 -5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.535 3.746 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.131 4.004 -6.107 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.199 5.762 -7.058 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.528 6.086 -7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.493 7.320 -6.566 1.00 0.00 H new ATOM 307 N PRO A 21 -3.161 8.946 -4.696 1.00 0.00 N ATOM 308 CA PRO A 21 -4.414 9.588 -4.200 1.00 0.00 C ATOM 309 C PRO A 21 -5.020 8.829 -3.014 1.00 0.00 C ATOM 310 O PRO A 21 -4.959 7.618 -2.939 1.00 0.00 O ATOM 311 CB PRO A 21 -5.336 9.544 -5.418 1.00 0.00 C ATOM 312 CG PRO A 21 -4.412 9.678 -6.581 1.00 0.00 C ATOM 313 CD PRO A 21 -3.136 8.920 -6.190 1.00 0.00 C ATOM 0 HA PRO A 21 -4.246 10.597 -3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.896 8.610 -5.460 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.066 10.353 -5.394 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.856 9.258 -7.483 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.196 10.726 -6.790 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.141 7.900 -6.574 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.244 9.405 -6.585 1.00 0.00 H new ATOM 321 N LEU A 22 -5.589 9.542 -2.082 1.00 0.00 N ATOM 322 CA LEU A 22 -6.178 8.892 -0.875 1.00 0.00 C ATOM 323 C LEU A 22 -7.275 7.896 -1.274 1.00 0.00 C ATOM 324 O LEU A 22 -7.433 6.859 -0.660 1.00 0.00 O ATOM 325 CB LEU A 22 -6.778 9.972 0.029 1.00 0.00 C ATOM 326 CG LEU A 22 -7.274 9.339 1.330 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.081 8.814 2.130 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.013 10.395 2.155 1.00 0.00 C ATOM 0 H LEU A 22 -5.672 10.558 -2.104 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.393 8.350 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.030 10.734 0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.602 10.470 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.948 8.514 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.435 8.363 3.057 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.550 8.066 1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.407 9.639 2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.368 9.948 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.335 11.217 2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.862 10.773 1.586 1.00 0.00 H new ATOM 340 N TRP A 23 -8.047 8.207 -2.277 1.00 0.00 N ATOM 341 CA TRP A 23 -9.145 7.283 -2.688 1.00 0.00 C ATOM 342 C TRP A 23 -8.587 6.119 -3.515 1.00 0.00 C ATOM 343 O TRP A 23 -9.105 5.020 -3.481 1.00 0.00 O ATOM 344 CB TRP A 23 -10.170 8.056 -3.521 1.00 0.00 C ATOM 345 CG TRP A 23 -9.552 8.461 -4.821 1.00 0.00 C ATOM 346 CD1 TRP A 23 -9.040 9.684 -5.091 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.374 7.666 -6.030 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.558 9.690 -6.387 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.741 8.470 -7.007 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.697 6.341 -6.368 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.439 7.975 -8.275 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.394 5.839 -7.644 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.767 6.654 -8.596 1.00 0.00 C ATOM 0 H TRP A 23 -7.967 9.060 -2.831 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.620 6.880 -1.794 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -11.049 7.437 -3.701 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.507 8.938 -2.976 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.012 10.519 -4.406 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.121 10.497 -6.831 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.181 5.705 -5.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.955 8.608 -9.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.646 4.819 -7.893 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.537 6.263 -9.576 1.00 0.00 H new ATOM 364 N ARG A 24 -7.547 6.351 -4.267 1.00 0.00 N ATOM 365 CA ARG A 24 -6.981 5.263 -5.118 1.00 0.00 C ATOM 366 C ARG A 24 -6.361 4.164 -4.250 1.00 0.00 C ATOM 367 O ARG A 24 -6.568 2.990 -4.485 1.00 0.00 O ATOM 368 CB ARG A 24 -5.903 5.842 -6.033 1.00 0.00 C ATOM 369 CG ARG A 24 -5.407 4.751 -6.985 1.00 0.00 C ATOM 370 CD ARG A 24 -4.403 5.347 -7.971 1.00 0.00 C ATOM 371 NE ARG A 24 -3.049 4.784 -7.705 1.00 0.00 N ATOM 372 CZ ARG A 24 -2.115 4.881 -8.611 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.378 5.440 -9.760 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.922 4.411 -8.372 1.00 0.00 N ATOM 0 H ARG A 24 -7.063 7.247 -4.330 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.788 4.833 -5.711 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.304 6.681 -6.601 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.074 6.227 -5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.941 3.945 -6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.248 4.316 -7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.706 5.124 -8.994 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.382 6.432 -7.874 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.853 4.324 -6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.313 5.801 -9.949 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.649 5.516 -10.469 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.719 3.967 -7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.192 4.487 -9.081 1.00 0.00 H new ATOM 388 N GLN A 25 -5.588 4.525 -3.262 1.00 0.00 N ATOM 389 CA GLN A 25 -4.950 3.484 -2.404 1.00 0.00 C ATOM 390 C GLN A 25 -6.001 2.464 -1.956 1.00 0.00 C ATOM 391 O GLN A 25 -5.764 1.273 -1.969 1.00 0.00 O ATOM 392 CB GLN A 25 -4.306 4.142 -1.185 1.00 0.00 C ATOM 393 CG GLN A 25 -5.257 5.204 -0.618 1.00 0.00 C ATOM 394 CD GLN A 25 -4.664 5.780 0.669 1.00 0.00 C ATOM 395 OE1 GLN A 25 -4.948 5.303 1.751 1.00 0.00 O ATOM 396 NE2 GLN A 25 -3.847 6.794 0.596 1.00 0.00 N ATOM 0 H GLN A 25 -5.371 5.490 -3.012 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.179 2.969 -2.978 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.087 3.391 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.357 4.599 -1.464 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.410 5.998 -1.348 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.233 4.764 -0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.610 7.193 -0.312 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.446 7.188 1.447 1.00 0.00 H new ATOM 405 N GLN A 26 -7.167 2.911 -1.568 1.00 0.00 N ATOM 406 CA GLN A 26 -8.225 1.942 -1.156 1.00 0.00 C ATOM 407 C GLN A 26 -8.595 1.084 -2.367 1.00 0.00 C ATOM 408 O GLN A 26 -8.869 -0.093 -2.252 1.00 0.00 O ATOM 409 CB GLN A 26 -9.465 2.694 -0.669 1.00 0.00 C ATOM 410 CG GLN A 26 -9.126 3.479 0.599 1.00 0.00 C ATOM 411 CD GLN A 26 -10.375 4.211 1.099 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.484 3.843 0.766 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.240 5.239 1.892 1.00 0.00 N ATOM 0 H GLN A 26 -7.431 3.895 -1.519 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.853 1.315 -0.346 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.819 3.373 -1.445 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.273 1.991 -0.468 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.756 2.803 1.369 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.330 4.195 0.394 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.309 5.548 2.172 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.065 5.733 2.232 1.00 0.00 H new ATOM 422 N ASN A 27 -8.594 1.674 -3.531 1.00 0.00 N ATOM 423 CA ASN A 27 -8.931 0.909 -4.764 1.00 0.00 C ATOM 424 C ASN A 27 -7.879 -0.183 -4.990 1.00 0.00 C ATOM 425 O ASN A 27 -8.202 -1.341 -5.166 1.00 0.00 O ATOM 426 CB ASN A 27 -8.936 1.864 -5.961 1.00 0.00 C ATOM 427 CG ASN A 27 -9.585 1.180 -7.166 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.302 0.210 -7.015 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.364 1.648 -8.365 1.00 0.00 N ATOM 0 H ASN A 27 -8.373 2.658 -3.681 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.913 0.450 -4.654 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.482 2.774 -5.710 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.916 2.161 -6.205 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.793 1.200 -9.175 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.762 2.462 -8.492 1.00 0.00 H new ATOM 436 N LEU A 28 -6.626 0.179 -4.991 1.00 0.00 N ATOM 437 CA LEU A 28 -5.551 -0.833 -5.204 1.00 0.00 C ATOM 438 C LEU A 28 -5.428 -1.741 -3.977 1.00 0.00 C ATOM 439 O LEU A 28 -5.071 -2.898 -4.088 1.00 0.00 O ATOM 440 CB LEU A 28 -4.214 -0.118 -5.417 1.00 0.00 C ATOM 441 CG LEU A 28 -4.338 0.910 -6.542 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.970 1.546 -6.796 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.819 0.215 -7.818 1.00 0.00 C ATOM 0 H LEU A 28 -6.298 1.135 -4.853 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.804 -1.433 -6.078 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.907 0.376 -4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.440 -0.845 -5.662 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.054 1.680 -6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.053 2.280 -7.598 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.623 2.039 -5.888 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.257 0.773 -7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.907 0.948 -8.620 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.102 -0.554 -8.106 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.791 -0.245 -7.638 1.00 0.00 H new ATOM 455 N ARG A 29 -5.691 -1.228 -2.808 1.00 0.00 N ATOM 456 CA ARG A 29 -5.573 -2.071 -1.584 1.00 0.00 C ATOM 457 C ARG A 29 -6.771 -3.019 -1.466 1.00 0.00 C ATOM 458 O ARG A 29 -6.619 -4.176 -1.125 1.00 0.00 O ATOM 459 CB ARG A 29 -5.499 -1.168 -0.350 1.00 0.00 C ATOM 460 CG ARG A 29 -4.122 -0.498 -0.299 1.00 0.00 C ATOM 461 CD ARG A 29 -4.063 0.463 0.889 1.00 0.00 C ATOM 462 NE ARG A 29 -5.132 1.491 0.745 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.467 2.234 1.763 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.867 2.082 2.912 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.404 3.133 1.631 1.00 0.00 N ATOM 0 H ARG A 29 -5.982 -0.264 -2.646 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.665 -2.670 -1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.283 -0.412 -0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.666 -1.753 0.554 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.342 -1.254 -0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.935 0.043 -1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.193 -0.085 1.822 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.085 0.943 0.935 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.603 1.614 -0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.134 1.381 3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.131 2.665 3.706 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.873 3.253 0.733 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.668 3.715 2.426 1.00 0.00 H new ATOM 479 N ARG A 30 -7.960 -2.554 -1.740 1.00 0.00 N ATOM 480 CA ARG A 30 -9.139 -3.462 -1.648 1.00 0.00 C ATOM 481 C ARG A 30 -9.031 -4.531 -2.738 1.00 0.00 C ATOM 482 O ARG A 30 -9.403 -5.671 -2.542 1.00 0.00 O ATOM 483 CB ARG A 30 -10.430 -2.661 -1.830 1.00 0.00 C ATOM 484 CG ARG A 30 -10.708 -1.848 -0.563 1.00 0.00 C ATOM 485 CD ARG A 30 -12.023 -1.084 -0.720 1.00 0.00 C ATOM 486 NE ARG A 30 -11.946 -0.215 -1.928 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.032 0.307 -2.429 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.189 0.061 -1.878 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.960 1.073 -3.483 1.00 0.00 N ATOM 0 H ARG A 30 -8.165 -1.595 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.158 -3.938 -0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.340 -1.996 -2.689 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.263 -3.334 -2.033 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.762 -2.510 0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.891 -1.151 -0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.854 -1.783 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.213 -0.479 0.166 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.043 -0.028 -2.364 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.245 -0.539 -1.055 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.038 0.469 -2.270 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.056 1.263 -3.914 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.808 1.482 -3.875 1.00 0.00 H new ATOM 503 N GLU A 31 -8.513 -4.174 -3.882 1.00 0.00 N ATOM 504 CA GLU A 31 -8.365 -5.174 -4.978 1.00 0.00 C ATOM 505 C GLU A 31 -7.545 -6.359 -4.467 1.00 0.00 C ATOM 506 O GLU A 31 -7.647 -7.461 -4.967 1.00 0.00 O ATOM 507 CB GLU A 31 -7.628 -4.533 -6.158 1.00 0.00 C ATOM 508 CG GLU A 31 -7.659 -5.472 -7.364 1.00 0.00 C ATOM 509 CD GLU A 31 -9.089 -5.567 -7.899 1.00 0.00 C ATOM 510 OE1 GLU A 31 -9.848 -4.637 -7.673 1.00 0.00 O ATOM 511 OE2 GLU A 31 -9.402 -6.566 -8.525 1.00 0.00 O ATOM 0 H GLU A 31 -8.186 -3.234 -4.105 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.351 -5.511 -5.299 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.094 -3.582 -6.415 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.596 -4.318 -5.880 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.992 -5.103 -8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.300 -6.461 -7.078 1.00 0.00 H new ATOM 518 N ARG A 32 -6.719 -6.133 -3.482 1.00 0.00 N ATOM 519 CA ARG A 32 -5.869 -7.234 -2.946 1.00 0.00 C ATOM 520 C ARG A 32 -6.397 -7.711 -1.589 1.00 0.00 C ATOM 521 O ARG A 32 -5.821 -8.580 -0.966 1.00 0.00 O ATOM 522 CB ARG A 32 -4.435 -6.726 -2.784 1.00 0.00 C ATOM 523 CG ARG A 32 -3.792 -6.569 -4.163 1.00 0.00 C ATOM 524 CD ARG A 32 -2.456 -5.838 -4.022 1.00 0.00 C ATOM 525 NE ARG A 32 -2.325 -4.830 -5.110 1.00 0.00 N ATOM 526 CZ ARG A 32 -2.511 -5.182 -6.352 1.00 0.00 C ATOM 527 NH1 ARG A 32 -2.801 -6.421 -6.643 1.00 0.00 N ATOM 528 NH2 ARG A 32 -2.404 -4.296 -7.304 1.00 0.00 N ATOM 0 H ARG A 32 -6.596 -5.230 -3.024 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.894 -8.072 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.433 -5.771 -2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.857 -7.424 -2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.637 -7.548 -4.617 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.456 -6.012 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.398 -5.349 -3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.632 -6.550 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.090 -3.864 -4.884 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.882 -7.114 -5.899 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.946 -6.696 -7.614 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.175 -3.328 -7.077 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.549 -4.571 -8.275 1.00 0.00 H new ATOM 542 N GLY A 33 -7.485 -7.160 -1.123 1.00 0.00 N ATOM 543 CA GLY A 33 -8.039 -7.609 0.188 1.00 0.00 C ATOM 544 C GLY A 33 -7.303 -6.909 1.333 1.00 0.00 C ATOM 545 O GLY A 33 -7.574 -7.148 2.494 1.00 0.00 O ATOM 0 H GLY A 33 -8.012 -6.422 -1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.104 -7.385 0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.936 -8.690 0.285 1.00 0.00 H new